bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate

C28H44O9 — CID 59768697

IUPACbis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate
SMILESCCCCCCCCCCCCOc1ccc(C=C(C(=O)OCC(O)CO)C(=O)OCC(O)CO)cc1
InChIInChI=1S/C28H44O9/c1-2-3-4-5-6-7-8-9-10-11-16-35-25-14-12-22(13-15-25)17-26(27(33)36-20-23(31)18-29)28(34)37-21-24(32)19-30/h12-15,17,23-24,29-32H,2-11,16,18-21H2,1H3
InChIKeyYKUAURXWFKOARZ-UHFFFAOYSA-N
MW524.65 g/mol
LogP3.16
Rot. Bonds21

About bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate

bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate (PubChem CID 59768697) has the molecular formula C28H44O9 and a molecular weight of 524.65 g/mol. Its IUPAC name is bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate
PubChem CID59768697
Molecular FormulaC28H44O9
Molecular Weight524.65 g/mol
Exact Mass524.30
IUPAC Namebis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate
SMILESCCCCCCCCCCCCOc1ccc(C=C(C(=O)OCC(O)CO)C(=O)OCC(O)CO)cc1
InChIInChI=1S/C28H44O9/c1-2-3-4-5-6-7-8-9-10-11-16-35-25-14-12-22(13-15-25)17-26(27(33)36-20-23(31)18-29)28(34)37-21-24(32)19-30/h12-15,17,23-24,29-32H,2-11,16,18-21H2,1H3
InChIKeyYKUAURXWFKOARZ-UHFFFAOYSA-N
XLogP3.16
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diheptyl 2-[[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]oxyphenyl]methylidene]propanedioate
CID 101126500
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
4-(3-oxo-3-undecoxy-2-undecoxycarbonylprop-1-enyl)benzoic acid
CID 43836013
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
bis[4-(3-decoxy-2-decoxycarbonyl-3-oxoprop-1-enyl)phenyl] cubane-1,4-dicarboxylate
CID 102208755
ethanol;4-octadecoxybenzaldehyde
CID 158692714
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
2,3-dihydroxypropyl 5-tetradecoxyfuran-2-carboxylate
CID 169131554
2-(2,3-dihydroxypropoxy)-3-[4-(2,3-dihydroxypropoxy)phenyl]prop-2-enoic acid
CID 57052843
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
CID 71341292

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate?
The IUPAC name of bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate (CID 59768697) is bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate?
The canonical SMILES for bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate is CCCCCCCCCCCCOc1ccc(C=C(C(=O)OCC(O)CO)C(=O)OCC(O)CO)cc1.
What is the InChIKey of bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate?
The InChIKey is YKUAURXWFKOARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O9/c1-2-3-4-5-6-7-8-9-10-11-16-35-25-14-12-22(13-15-25)17-26(27(33)36-20-23(31)18-29)28(34)37-21-24(32)19-30/h12-15,17,23-24,29-32H,2-11,16,18-21H2,1H3.
What are the key properties of bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate?
bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate has a molecular weight of 524.65 g/mol, XLogP of 3.16, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypropyl) 2-[(4-dodecoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 59768697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).